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CHEMBRIDGE-ZINC04841734

 MMsINC code: MMs00798971
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1C(Nc1ncccc1)c1c2c(nccc2)ccc1O
InChI:   InChI=1/C19H15N3OS/c23-15-9-8-14-13(5-3-11-20-14)18(15)19(16-6-4-12-24-16)22-17-7-1-2-10-21-17/h1-12,19,23H,(H,21,22)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -3.80352  SlogP: 4.6939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331705  Sterimol/B1: 2.50685  Sterimol/B2: 3.49797  Sterimol/B3: 5.87848
  Sterimol/B4: 7.6673  Sterimol/L: 14.0486 
 
 Surface and Volume Properties
  Accessible surface: 546.839  Positive charged surface: 315.923  Negative charged surface: 226.529  Volume: 311.75
  Hydrophobic surface: 472.516  Hydrophilic surface: 74.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.